CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-105.228414
Energy at 298.15K	-105.239481
HF Energy	-105.069544
Nuclear repulsion energy	104.497451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2707	2707	103.46
2	A₁	2687	2687	31.14
3	A₁	2599	2599	49.33
4	A₁	2247	2247	13.66
5	A₁	1573	1573	10.02
6	A₁	1188	1188	9.81
7	A₁	1024	1024	3.92
8	A₁	866	866	0.00
9	A₁	813	813	0.92
10	A₁	689	689	0.01
11	A₁	573	573	0.04
12	A₁	223	223	7.37
13	A₂	2281	2281	0.00
14	A₂	1462	1462	0.00
15	A₂	1102	1102	0.00
16	A₂	1043	1043	0.00
17	A₂	926	926	0.00
18	A₂	687	687	0.00
19	A₂	418	418	0.00
20	B₁	2697	2697	32.55
21	B₁	2250	2250	14.16
22	B₁	1525	1525	43.83
23	B₁	1121	1121	11.15
24	B₁	1033	1033	46.80
25	B₁	931	931	12.00
26	B₁	771	771	0.78
27	B₁	578	578	20.67
28	B₂	2689	2689	78.46
29	B₂	2595	2595	77.76
30	B₂	2268	2268	123.87
31	B₂	1327	1327	4.14
32	B₂	1171	1171	37.83
33	B₂	952	952	18.17
34	B₂	886	886	35.41
35	B₂	494	494	10.44
36	B₂	363	363	1.88

Atom	x (Å)	y (Å)	z (Å)
B1	-0.860	0.000	-0.462
B2	0.860	0.000	-0.462
B3	0.000	1.405	0.389
B4	0.000	-1.405	0.389
H5	-1.368	0.000	-1.530
H6	1.368	0.000	-1.530
H7	-1.325	0.914	0.264
H8	-1.325	-0.914	0.264
H9	1.325	-0.914	0.264
H10	1.325	0.914	0.264
H11	0.000	1.439	1.581
H12	0.000	2.426	-0.217
H13	0.000	-1.439	1.581
H14	0.000	-2.426	-0.217

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7209	1.8542	1.8542	1.1823	2.4708	1.2563	1.2563	2.4778	2.4778	2.6427	2.5859	2.6427	2.5859
B2	1.7209		1.8542	1.8542	2.4708	1.1823	2.4778	2.4778	1.2563	1.2563	2.6427	2.5859	2.6427	2.5859
B3	1.8542	1.8542		2.8100	2.7433	2.7433	1.4186	2.6741	2.6741	1.4186	1.1926	1.1876	3.0837	3.8789
B4	1.8542	1.8542	2.8100		2.7433	2.7433	2.6741	1.4186	1.4186	2.6741	3.0837	3.8789	1.1926	1.1876
H5	1.1823	2.4708	2.7433	2.7433		2.7351	2.0137	2.0137	3.3621	3.3621	3.6902	3.0790	3.6902	3.0790
H6	2.4708	1.1823	2.7433	2.7433	2.7351		3.3621	3.3621	2.0137	2.0137	3.6902	3.0790	3.6902	3.0790
H7	1.2563	2.4778	1.4186	2.6741	2.0137	3.3621		1.8287	3.2199	2.6503	1.9406	2.0672	3.0048	3.6259
H8	1.2563	2.4778	2.6741	1.4186	2.0137	3.3621	1.8287		2.6503	3.2199	3.0048	3.6259	1.9406	2.0672
H9	2.4778	1.2563	2.6741	1.4186	3.3621	2.0137	3.2199	2.6503		1.8287	3.0048	3.6259	1.9406	2.0672
H10	2.4778	1.2563	1.4186	2.6741	3.3621	2.0137	2.6503	3.2199	1.8287		1.9406	2.0672	3.0048	3.6259
H11	2.6427	2.6427	1.1926	3.0837	3.6902	3.6902	1.9406	3.0048	3.0048	1.9406		2.0514	2.8780	4.2631
H12	2.5859	2.5859	1.1876	3.8789	3.0790	3.0790	2.0672	3.6259	3.6259	2.0672	2.0514		4.2631	4.8526
H13	2.6427	2.6427	3.0837	1.1926	3.6902	3.6902	3.0048	1.9406	1.9406	3.0048	2.8780	4.2631		2.0514
H14	2.5859	2.5859	3.8789	1.1876	3.0790	3.0790	3.6259	2.0672	2.0672	3.6259	4.2631	4.8526	2.0514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.350	B1	B2	B4	62.350
B1	B2	H6	115.397	B1	B2	H9	111.707
B1	B2	H10	111.707	B1	B3	B2	55.299
B1	B3	H7	42.606	B1	B3	H10	97.525
B1	B3	H11	118.695	B1	B3	H12	114.679
B1	B4	B2	55.299	B1	B4	H8	42.606
B1	B4	H9	97.525	B1	B4	H13	118.695
B1	B4	H14	114.679	B1	H7	B3	87.543
B1	H8	B4	87.543	B2	B1	B3	62.350
B2	B1	B4	62.350	B2	B1	H5	115.397
B2	B1	H7	111.707	B2	B1	H8	111.707
B2	B3	H7	97.525	B2	B3	H10	42.606
B2	B3	H11	118.695	B2	B3	H12	114.679
B2	B4	H8	97.525	B2	B4	H9	42.606
B2	B4	H13	118.695	B2	B4	H14	114.679
B2	H9	B4	87.543	B2	H10	B3	87.543
B3	B1	B4	98.533	B3	B1	H5	127.839
B3	B1	H7	49.851	B3	B1	H8	117.269
B3	B2	B4	98.533	B3	B2	H6	127.839
B3	B2	H9	117.269	B3	B2	H10	49.851
B4	B1	H5	127.839	B4	B1	H7	117.269
B4	B1	H8	49.851	B4	B2	H6	127.839
B4	B2	H9	49.851	B4	B2	H10	117.269
H5	B1	H7	111.290	H5	B1	H8	111.290
H6	B2	H9	111.290	H6	B2	H10	111.290
H7	B1	H8	93.400	H7	B3	H10	138.174
H7	B3	H11	95.622	H7	B3	H12	104.624
H8	B4	H9	138.174	H8	B4	H13	95.622
H8	B4	H14	104.624	H9	B2	H10	93.400
H9	B4	H13	95.622	H9	B4	H14	104.624
H10	B3	H11	95.622	H10	B3	H12	104.624
H11	B3	H12	119.054	H13	B4	H14	119.054

All results from a given calculation for B₄H₁₀ (Tetraborane(10))

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for B₄H₁₀ (Tetraborane(10))